4-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde;6-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine

C12H11ClN6OS2 — CID 159884150

IUPAC4-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde;6-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine
SMILESCSc1ncc(C=O)c(Cl)n1.CSc1ncc2cn[nH]c2n1
InChIInChI=1S/C6H5ClN2OS.C6H6N4S/c1-11-6-8-2-4(3-10)5(7)9-6;1-11-6-7-2-4-3-8-10-5(4)9-6/h2-3H,1H3;2-3H,1H3,(H,7,8,9,10)
InChIKeyNTXLAJRHFHEDIY-UHFFFAOYSA-N
MW354.85 g/mol
LogP2.74
Rot. Bonds3

About 4-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde;6-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine

4-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde;6-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine (PubChem CID 159884150) has the molecular formula C12H11ClN6OS2 and a molecular weight of 354.85 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde;6-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde;6-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine
PubChem CID159884150
Molecular FormulaC12H11ClN6OS2
Molecular Weight354.85 g/mol
Exact Mass354.01
IUPAC Name4-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde;6-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine
SMILESCSc1ncc(C=O)c(Cl)n1.CSc1ncc2cn[nH]c2n1
InChIInChI=1S/C6H5ClN2OS.C6H6N4S/c1-11-6-8-2-4(3-10)5(7)9-6;1-11-6-7-2-4-3-8-10-5(4)9-6/h2-3H,1H3;2-3H,1H3,(H,7,8,9,10)
InChIKeyNTXLAJRHFHEDIY-UHFFFAOYSA-N
XLogP2.74
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.85
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal
CID 143911414
4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 28905557
4-chloro-2-iodopyrimidine-5-carbaldehyde
CID 154968922
4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;4-(methylamino)-2-methylsulfanylpyrimidin-5-ol
CID 157091027
5-(3-azidoprop-1-enyl)-4-chloro-2-methylsulfanylpyrimidine
CID 169461709
CID 89062304
CID 89062304
2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carbaldehyde
CID 28905472
4-[[(2R)-2-methylcyclopentyl]methylideneamino]-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 142289496
4-chloro-2-(2-methylpyrimidin-5-yl)pyrimidine-5-carbaldehyde
CID 96596111
4-(2,3-dihydroxypropylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 10728927
2-methylsulfanyl-4-(oxan-4-ylamino)pyrimidine-5-carbaldehyde
CID 87628203
4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
CID 5324414

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde;6-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde;6-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine (CID 159884150) is 4-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde;6-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde;6-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde;6-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine is CSc1ncc(C=O)c(Cl)n1.CSc1ncc2cn[nH]c2n1.
What is the InChIKey of 4-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde;6-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is NTXLAJRHFHEDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2OS.C6H6N4S/c1-11-6-8-2-4(3-10)5(7)9-6;1-11-6-7-2-4-3-8-10-5(4)9-6/h2-3H,1H3;2-3H,1H3,(H,7,8,9,10).
What are the key properties of 4-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde;6-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine?
4-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde;6-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 354.85 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde;6-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 159884150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).